(4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid

C13H15F2NO2 — CID 124674456

IUPAC(4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C13H15F2NO2/c14-13(15)9-16(7-6-11(13)12(17)18)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,17,18)/t11-/m0/s1
InChIKeyOFAYEFASYBFVIA-NSHDSACASA-N
MW255.26 g/mol
LogP2.23
Rot. Bonds3

About (4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid

(4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid (PubChem CID 124674456) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is (4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid
PubChem CID124674456
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name(4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C13H15F2NO2/c14-13(15)9-16(7-6-11(13)12(17)18)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,17,18)/t11-/m0/s1
InChIKeyOFAYEFASYBFVIA-NSHDSACASA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (4R)-1-benzyl-3,3-difluoropiperidine-4-carboxylate
CID 124709143
(4R,5S)-7-benzyl-7-azaspiro[4.5]decane-4-carboxylic acid
CID 15517982
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
ethyl 5-benzyl-5-azaspiro[2.5]octane-8-carboxylate
CID 135289880
(3aR,7aS)-5-benzyl-3a-fluoro-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-1-ol
CID 167108076
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362
N-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpropane-2-sulfinamide
CID 169240706
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
N-(1-benzyl-3,3-dimethylpiperidin-4-yl)-3-fluoro-3-methylazetidine-1-carboxamide
CID 146122435
1-benzyl-3,3-difluoro-5,5-dimethylpiperidin-4-ol
CID 131168959
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid?
The IUPAC name of (4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid (CID 124674456) is (4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid.
What is the SMILES notation for (4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid?
The canonical SMILES for (4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid is O=C(O)[C@@H]1CCN(Cc2ccccc2)CC1(F)F.
What is the InChIKey of (4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid?
The InChIKey is OFAYEFASYBFVIA-NSHDSACASA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-13(15)9-16(7-6-11(13)12(17)18)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid?
(4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid has a molecular weight of 255.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid is sourced from PubChem (CID 124674456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).